MMsINC Database Search


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MMsINC code: MMs01664383

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccccc1)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H18N2O4/c1-14-12-19(15(2)21(14)17-6-4-3-5-7-17)20(23)26-13-16-8-10-18(11-9-16)22(24)25/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.886 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.11261	SlogP: 4.62574	Reactive groups: 0

Topological Properties
Globularity: 0.0503552	Sterimol/B1: 2.05171	Sterimol/B2: 3.26325	Sterimol/B3: 4.12603
Sterimol/B4: 7.03199	Sterimol/L: 19.5953

Surface and Volume Properties
Accessible surface: 624.828	Positive charged surface: 320.589	Negative charged surface: 304.239	Volume: 333.5
Hydrophobic surface: 498.486	Hydrophilic surface: 126.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.